Structure of PDB 3aw9 Chain C Binding Site BS01

Receptor Information
>3aw9 Chain C (length=299) Species: 410359 (Pyrobaculum calidifontis JCM 11548) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIVVTGGAGFIGSHLVDKLVELGYEVVVVDIVQRDAELHVRDLKDYSWG
AGIKGDVVFHFAANPEVRTEPIVHFNENVVATFNVLEWARQTGVRTVVFA
SSSTVYGDADVIPTPEEEPYKPISVYGAAKAAGEVMCATYARLFGVRCLA
VRYANVVGPRLRHGVIYDFIMKLRRNPNVLEVLGDGTQRKSYLYVRDAVE
ATLAAWKKFEEMDAPFLALNVGNVDAVRVLDIAQIVAEVLGLRPEIRLVP
STPDGRGWPGDVKYMTLAVTKLMKLTGWRPTMTSAEAVKKTAEDLAKEL
Ligand information
Ligand IDGDU
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-ABVWGUQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameGALACTOSE-URIDINE-5'-DIPHOSPHATE;
UDP-D-GALACTOPYRANOSE
ChEMBLCHEMBL439009
DrugBankDB03501
ZINCZINC000008551104
PDB chain3aw9 Chain C Residue 2801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3aw9 Structure of UDP-galactose 4-epimerase mutant
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P2069 V2071 S2109 Y2133 N2162 L2190 Q2195 K2197 Y2199 V2236 W2265 D2268
Binding residue
(residue number reindexed from 1)		P65 V67 S102 Y126 N155 L183 Q188 K190 Y192 V229 W258 D261
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A2107 S2109 S2110 T2111 Y2133 K2137 L2168 G2171
Catalytic site (residue number reindexed from 1) A100 S102 S103 T104 Y126 K130 L161 G164
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003978 UDP-glucose 4-epimerase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0033499 galactose catabolic process via UDP-galactose
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3aw9, PDBe:3aw9, PDBj:3aw9
PDBsum3aw9
PubMed
UniProtA3MUJ4

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